Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-UwB97x-D/def2-SVP ES64L-G16RevA.03 24-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (5D, 7F) def2SVP UwB97XD def2SVP FOpt # opt freq=noraman uwB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm guess=(mix,always) 318.2628999999998 0 1 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0327,.1157,1.0771;-1.1366,-.1779,.1918;-1.3987,.4408,2.2966;-1.991,.7429,3.2991;.7658,-1.5084,1.3425;1.1583,-2.7889,.7553;1.2057,-3.9463,1.5507;1.5003,-2.8845,-.6006;1.588,-5.1655,.9999;.9295,-3.8878,2.6063;1.8812,-4.1072,-1.1508;1.4738,-1.9925,-1.2281;1.9259,-5.2502,-.3531;1.6169,-6.0587,1.6282;2.1444,-4.1661,-2.2093;2.2215,-6.2093,-.7847;.1293,.34,2.1512;.8423,1.5805,2.62;.9869,2.6862,1.7731;1.3166,1.6654,3.9332;1.6044,3.8503,2.2279;.6104,2.6399,.7478;1.9332,2.8307,4.389;1.2028,.8141,4.6081;2.0811,3.9253,3.5374;1.7131,4.7041,1.5549;2.3011,2.8822,5.4165;2.5666,4.8369,3.8937;-1.5107,-.5418,-1.1839;-.5779,-.4766,-2.229;-2.8264,-.9472,-1.4604;-.9529,-.8156,-3.5268;.4426,-.1398,-2.0369;-3.1947,-1.2958,-2.7549;-3.548,-.9923,-.6428;-2.2584,-1.2305,-3.7898;-.2226,-.7547,-4.3364;-4.2169,-1.6205,-2.9606;-2.5495,-1.503,-4.8069;.6391,-1.0275,2.5899;.8044,-1.4481,3.5836;.2846,-.1587,.6948;1.0108,.3509,.0484; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/C/concerted_2plus2/3rd_order_saddle_point/6prime_uwb97xd_guess-mix-always.log nprocshared=44 mem=120GB chk=6.chk # opt freq=noraman uwB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) n 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCE)-UwB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 42 7 8 9 10 11 12 13 14 13 15 16 18 40 42 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.2934 1.4124 1.4713 1.5077 1.2029 1.5382 1.4624 1.3429 1.5725 1.4051 1.4016 1.3915 1.0927 1.3938 1.091 1.3971 1.0925 1.3945 1.0924 1.0925 1.5057 1.524 1.5472 1.4003 1.3987 1.394 1.0932 1.395 1.0924 1.3956 1.0926 1.3947 1.0926 1.0925 1.4024 1.4042 1.3928 1.0917 1.3903 1.0914 1.3949 1.092 1.397 1.0921 1.0925 1.0916 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 1 1 29 1 1 4 6 6 40 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 3 18 18 40 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 2 5 5 17 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 42 42 42 3 29 42 42 4 17 17 40 42 42 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 42 40 42 42 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 5 17 43 17 43 43 109.4078 121.3293 114.9467 123.6951 123.8065 110.4349 125.757 135.3832 131.9399 92.6592 120.199 120.9061 118.8938 120.4569 119.6213 119.9185 120.5558 119.65 119.7931 120.195 119.7392 120.0647 120.1289 119.7134 120.1576 119.7695 120.0853 120.145 112.7662 111.3364 102.1128 119.4223 120.7398 87.0319 120.7379 120.1955 119.0021 120.5178 119.8857 119.5961 120.4897 119.828 119.6822 120.1552 119.7123 120.1324 120.1956 119.7058 120.0986 119.6372 120.1746 120.1882 121.0762 119.5898 119.3302 120.267 120.329 119.3917 120.262 118.9339 120.8017 120.0044 119.8149 120.1808 120.0314 119.8593 120.1093 120.0991 119.9383 119.9625 94.8994 133.8962 131.1827 114.5161 102.9181 115.6602 85.3924 116.013 118.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3 3 2 2 1 1 42 42 1 1 1 29 29 29 1 1 1 4 4 4 40 40 42 42 6 6 42 42 6 6 6 40 40 40 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 42 42 3 3 18 18 42 42 3 3 3 18 18 18 40 40 40 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 42 42 17 17 17 17 17 17 6 6 6 6 40 40 40 40 42 42 42 42 42 42 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 5 17 43 5 17 43 18 40 42 18 40 42 7 8 7 8 17 41 17 41 2 17 43 2 17 43 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 19 20 5 41 5 41 5 41 2 5 43 2 5 43 2 5 43 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -179.2459 2.6409 -179.3161 0.2326 161.0559 -18.2297 -21.0004 159.714 86.5199 -4.2835 -134.553 -91.5429 177.6537 47.3842 128.3364 -94.2821 -2.7363 -52.1257 85.2558 176.8016 15.1977 -164.4096 -162.8333 17.5594 -177.5083 0.8776 1.0256 179.4115 75.4981 177.6059 -63.2797 -103.1176 -1.0098 118.1046 -179.5184 1.1462 0.0968 -179.2386 179.6004 -0.0047 -0.012 -179.617 -0.1498 -179.7591 179.1837 -0.4257 -0.0201 179.9674 179.5844 -0.4281 0.1165 -179.7262 179.7245 -0.1182 -0.0317 179.8109 179.9808 -0.1766 -83.4943 93.5568 142.8995 -40.0494 37.4592 -145.4897 100.806 -77.6486 -124.986 56.5593 -1.0427 -179.4973 3.8158 -110.3023 132.583 -122.2075 123.6744 6.5597 115.0082 0.8901 -116.2246 177.6324 -2.1624 0.5466 -179.2482 -177.5739 2.3482 -0.4719 179.4502 -0.2363 179.8086 179.5591 -0.396 0.0871 -179.8576 -179.8351 0.2202 -0.1553 179.8994 179.7996 -0.1457 0.2296 -179.825 -179.826 0.1194 -179.5257 -0.8088 -0.2382 178.4787 -179.9188 -0.4872 0.783 -179.7854 -0.4238 179.5263 -179.1526 0.7975 -0.6642 179.3391 179.9149 -0.0818 0.5478 -179.5657 -179.4021 0.4844 -0.0037 -179.8902 179.9929 0.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00506 0.01044 0.01052 0.01162 0.01441 0.01533 0.01608 0.01706 0.01798 0.01947 0.02059 0.02089 0.02101 0.02108 0.02123 0.02126 0.02131 0.02139 0.02142 0.02146 0.02147 0.02152 0.02153 0.02155 0.02156 0.02157 0.02159 0.02162 0.02166 0.02168 0.02171 0.02173 0.02183 0.02391 0.03134 0.03566 0.04561 0.05110 0.05683 0.06959 0.10748 0.10822 0.15776 0.15910 0.15969 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16021 0.16024 0.18112 0.18812 0.19369 0.21932 0.21990 0.21998 0.22002 0.22002 0.22013 0.23009 0.23446 0.23510 0.23526 0.24150 0.24999 0.25004 0.25205 0.25230 0.28030 0.30041 0.30458 0.31669 0.33961 0.34435 0.34463 0.34508 0.34513 0.34514 0.34524 0.34526 0.34528 0.34531 0.34539 0.34541 0.34570 0.34582 0.34633 0.34651 0.34722 0.35605 0.36259 0.40810 0.41495 0.41611 0.41986 0.42016 0.42035 0.42103 0.45292 0.45435 0.45500 0.45718 0.45763 0.46102 0.46310 0.46361 0.46500 0.46553 0.46895 0.47090 0.49811 0.50341 0.63782 1.03536 -1.93471786e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.44340 2.67012 2.78046 2.85474 2.27312 2.90503 2.76614 2.53886 2.90498 2.65498 2.64876 2.62961 2.06489 2.63401 2.06169 2.64005 2.06446 2.63531 2.06431 2.06449 2.84466 2.88115 2.92474 2.64629 2.64300 2.63411 2.06596 2.63625 2.06434 2.63737 2.06473 2.63554 2.06472 2.06455 2.65020 2.65367 2.63194 2.06306 2.62728 2.06255 2.63592 2.06361 2.63994 2.06380 2.06452 2.06238 2.07560 1.90959 2.11716 2.00640 2.15906 2.16006 1.92754 2.19557 2.35233 2.30009 1.63046 2.09870 2.10975 2.07470 2.10272 2.08746 2.09294 2.10437 2.08862 2.09017 2.09772 2.08998 2.09547 2.09657 2.08954 2.09707 2.09029 2.09595 2.09695 1.97085 1.94683 1.78408 2.08591 2.10764 1.50602 2.10633 2.09869 2.07709 2.10348 2.09185 2.08785 2.10284 2.09127 2.08908 2.09696 2.08951 2.09672 2.09780 2.08930 2.09609 2.08817 2.09736 2.09765 2.11366 2.08672 2.08273 2.09894 2.10030 2.08371 2.09899 2.07589 2.10827 2.09459 2.09107 2.09752 2.09492 2.09192 2.09635 2.09609 2.09334 2.09375 1.64452 2.34312 2.29523 2.00319 1.79368 2.00868 1.50197 2.03082 2.05583 -3.12783 0.04865 -3.13136 0.00424 2.79426 -0.33441 -0.38536 2.76915 1.51894 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0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00059 0.00059 0.00062 0.00063 0.00054 0.00055 -0.00002 -0.00005 -0.00002 -0.00004 0.00000 -0.00003 0.00012 0.00009 0.00019 0.00015 0.00012 0.00022 0.00003 -0.00000 0.00010 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 2.44341 2.67011 2.78046 2.85472 2.27313 2.90507 2.76614 2.53886 2.90499 2.65499 2.64875 2.62961 2.06489 2.63402 2.06169 2.64005 2.06445 2.63531 2.06431 2.06449 2.84464 2.88114 2.92477 2.64631 2.64298 2.63410 2.06596 2.63626 2.06434 2.63738 2.06473 2.63553 2.06472 2.06455 2.65021 2.65366 2.63194 2.06305 2.62728 2.06255 2.63592 2.06361 2.63994 2.06380 2.06452 2.06237 2.07560 1.90961 2.11715 2.00639 2.15908 2.16008 1.92753 2.19556 2.35233 2.30008 1.63047 2.09870 2.10976 2.07470 2.10272 2.08746 2.09294 2.10437 2.08863 2.09015 2.09772 2.08998 2.09547 2.09657 2.08954 2.09708 2.09029 2.09595 2.09695 1.97085 1.94674 1.78405 2.08600 2.10763 1.50603 2.10627 2.09875 2.07709 2.10348 2.09183 2.08787 2.10284 2.09127 2.08908 2.09695 2.08952 2.09671 2.09780 2.08929 2.09609 2.08817 2.09736 2.09765 2.11366 2.08672 2.08273 2.09894 2.10030 2.08371 2.09898 2.07589 2.10826 2.09459 2.09107 2.09752 2.09492 2.09192 2.09635 2.09609 2.09335 2.09375 1.64452 2.34310 2.29525 2.00322 1.79369 2.00874 1.50195 2.03075 2.05578 -3.12780 0.04870 -3.13131 0.00429 2.79440 -0.33422 -0.38523 2.76933 1.51882 -0.07891 -2.33639 -1.58692 3.09853 0.84105 2.24067 -1.63562 -0.05054 -0.90706 1.49983 3.08491 0.28605 -2.84742 -2.82130 0.32842 -3.10089 0.01489 0.01512 3.13090 1.31771 3.10235 -1.10100 -1.79954 -0.01489 2.06494 -3.13225 0.02156 0.00139 -3.12799 3.13358 0.00043 0.00000 -3.13316 -0.00254 -3.13733 3.12679 -0.00800 -0.00023 3.14147 3.13292 -0.00857 0.00230 -3.13674 3.13706 -0.00198 -0.00091 3.13812 3.14057 -0.00357 -1.44151 1.64967 2.49895 -0.69305 0.67504 -2.51697 1.75959 -1.35731 -2.17085 0.99544 -0.01503 -3.13193 0.07033 -1.92852 2.29840 -2.13475 2.14959 0.09332 2.01197 0.01313 -2.04314 3.10117 -0.03716 0.00937 -3.12896 -3.09992 0.04047 -0.00790 3.13249 -0.00422 3.13815 3.13412 -0.00670 0.00128 -3.13931 -3.13911 0.00348 -0.00251 3.13994 3.13830 -0.00243 0.00398 -3.13848 -3.13862 0.00211 -3.13311 -0.01510 -0.00446 3.11355 -3.13984 -0.00857 0.01449 -3.13743 -0.00779 3.13296 -3.12602 0.01473 -0.01224 3.12945 3.13987 -0.00162 0.01014 -3.13360 -3.13061 0.00884 -0.00012 -3.13957 3.14137 0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002753 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.536896e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 42 7 8 9 10 11 12 13 14 13 15 16 18 40 42 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.293 1.413 1.4714 1.5107 1.2029 1.5373 1.4638 1.3435 1.5372 1.405 1.4017 1.3915 1.0927 1.3939 1.091 1.3971 1.0925 1.3945 1.0924 1.0925 1.5053 1.5246 1.5477 1.4004 1.3986 1.3939 1.0933 1.395 1.0924 1.3956 1.0926 1.3947 1.0926 1.0925 1.4024 1.4043 1.3928 1.0917 1.3903 1.0915 1.3949 1.092 1.397 1.0921 1.0925 1.0914 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 1 1 29 1 1 4 6 6 40 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 3 18 18 40 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 2 5 5 17 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 42 42 42 3 29 42 42 4 17 17 40 42 42 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 42 40 42 42 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 5 17 43 17 43 43 109.4114 121.3041 114.9585 123.705 123.7624 110.4399 125.7967 134.7785 131.7855 93.4183 120.2466 120.88 118.8718 120.4768 119.6028 119.9167 120.5715 119.6691 119.7577 120.1905 119.7468 120.0616 120.1245 119.722 120.1534 119.7648 120.0889 120.1462 112.9213 111.545 102.22 119.5138 120.759 86.2887 120.6837 120.2462 119.0082 120.5204 119.8542 119.6252 120.4838 119.8209 119.6952 120.1469 119.7198 120.1332 120.1951 119.7079 120.097 119.6434 120.1699 120.1866 121.1038 119.5605 119.3315 120.2602 120.3381 119.3881 120.2631 118.9395 120.7947 120.0114 119.8096 120.179 120.03 119.8579 120.1121 120.0971 119.9398 119.963 94.2243 134.2508 131.5067 114.7741 102.7702 115.0886 86.0567 116.3574 117.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 3 2 2 1 1 42 42 1 1 1 29 29 29 1 1 1 4 4 4 40 40 42 42 6 6 42 42 6 6 6 40 40 40 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 42 42 3 3 18 18 42 42 3 3 3 18 18 18 40 40 40 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 42 42 17 17 17 17 17 17 6 6 6 6 40 40 40 40 42 42 42 42 42 42 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 5 17 43 5 17 43 18 40 42 18 40 42 7 8 7 8 17 41 17 41 2 17 43 2 17 43 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 19 20 5 41 5 41 5 41 2 5 43 2 5 43 2 5 43 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -179.2114 2.7877 -179.4137 0.2429 160.0992 -19.1605 -22.0795 158.6608 87.0288 -4.515 -133.8596 -90.918 177.5382 48.1937 128.3892 -93.7091 -2.8896 -51.9627 85.939 176.7585 16.3959 -163.1398 -161.6462 18.8182 -177.671 0.8484 0.8666 179.386 75.5025 177.7545 -63.0749 -103.1053 -0.8533 118.3173 -179.4646 1.2351 0.0803 -179.2201 179.5412 0.0253 -0.0007 -179.5167 -0.1464 -179.7561 179.1517 -0.4579 -0.0128 179.9931 179.5027 -0.4914 0.1318 -179.7215 179.7402 -0.1131 -0.0524 179.8008 179.9417 -0.2051 -82.626 94.4854 143.1438 -39.7448 38.6455 -144.2431 100.8184 -77.7654 -124.3793 57.0369 -0.861 -179.4448 4.0226 -110.5009 131.6779 -122.3208 123.1557 5.3345 115.2756 0.7522 -117.069 177.6845 -2.1285 0.5378 -179.2752 -177.6125 2.3177 -0.453 179.4772 -0.2424 179.8019 179.571 -0.3847 0.0729 -179.8694 -179.8574 0.2004 -0.1443 179.9051 179.8112 -0.1394 0.2287 -179.8207 -179.8293 0.1214 -179.5162 -0.8677 -0.2548 178.3937 -179.8971 -0.4893 0.8299 -179.7622 -0.4465 179.5058 -179.1078 0.8445 -0.7021 179.3043 179.9012 -0.0924 0.5801 -179.5408 -179.3721 0.507 -0.0056 -179.8847 179.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 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0.000000086 -0.000000397 0.000001557 -0.000001464 -0.000000405 0.000001357 -0.000002127 -0.000002363 0.000000613 -0.000000825 -0.000002247 0.000003765 0.000000030 -0.000000144 0.000003158 -0.000002417 -0.000002001 0.000002388 -0.000001771 -0.000001178 0.000003145 0.000000059 -0.000000954 0.000001581 0.000002264 0.000000349 -0.000002031 0.000002117 0.000002080 -0.000001482 0.000002785 0.000002164 -0.000000374 0.000000970 -0.000000084 -0.000000225 0.000001497 0.000002751 -0.000002213 0.000000407 0.000000688 -0.000002099 0.000002857 0.000000227 -0.000001344 0.000002671 0.000002005 -0.000000476 0.000001999 0.000001659 -0.000002919 0.000002760 0.000002503 -0.000001864 -0.000013158 -0.000004494 0.000002285 -0.000000197 -0.000000842 -0.000001512 -0.000007026 -0.000005607 -0.000003858 0.000002686 -0.000002177 0.000003397 318.2628999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0359,.1215,1.0769;-1.1375,-.183,.1982;-1.4058,.452,2.2976;-2.002,.7658,3.2941;.7519,-1.4918,1.3422;1.1462,-2.7711,.7502;1.1674,-3.937,1.5339;1.5172,-2.8556,-.5988;1.5521,-5.1537,.9788;.8682,-3.8872,2.5837;1.9006,-4.0755,-1.1536;1.5131,-1.9569,-1.2174;1.9187,-5.2271,-.3673;1.5604,-6.0536,1.5981;2.187,-4.1255,-2.2066;2.216,-6.184,-.8025;.1214,.3424,2.1605;.842,1.5799,2.6244;.982,2.6855,1.7764;1.3292,1.6627,3.9327;1.6076,3.8474,2.2254;.5955,2.6401,.7547;1.9539,2.826,4.383;1.2194,.8113,4.6082;2.097,3.9204,3.5304;1.7127,4.7011,1.5517;2.3317,2.8761,5.407;2.5888,4.8303,3.8823;-1.5075,-.5538,-1.1767;-.5755,-.4822,-2.2222;-2.8194,-.9721,-1.4521;-.9476,-.8279,-3.519;.4415,-.1342,-2.0314;-3.1844,-1.3279,-2.7456;-3.5406,-1.0217,-.6344;-2.249,-1.2563,-3.7807;-.2181,-.7617,-4.329;-4.2035,-1.6631,-2.9503;-2.5375,-1.5344,-4.7971;.6258,-1.0286,2.597;.7892,-1.4575,3.5872;.284,-.1712,.7095;1.0075,.3428,.0624; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-UwB97x-D/def2-SVP ES64L-G16RevA.03 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0359,.1215,1.0769;-1.1375,-.183,.1982;-1.4058,.452,2.2976;-2.002,.7658,3.2941;.7519,-1.4918,1.3422;1.1462,-2.7711,.7502;1.1674,-3.937,1.5339;1.5172,-2.8556,-.5988;1.5521,-5.1537,.9788;.8682,-3.8872,2.5837;1.9006,-4.0755,-1.1536;1.5131,-1.9569,-1.2174;1.9187,-5.2271,-.3673;1.5604,-6.0536,1.5981;2.187,-4.1255,-2.2066;2.216,-6.184,-.8025;.1214,.3424,2.1605;.842,1.5799,2.6244;.982,2.6855,1.7764;1.3292,1.6627,3.9327;1.6076,3.8474,2.2254;.5955,2.6401,.7547;1.9539,2.826,4.383;1.2194,.8113,4.6082;2.097,3.9204,3.5304;1.7127,4.7011,1.5517;2.3317,2.8761,5.407;2.5888,4.8303,3.8823;-1.5075,-.5538,-1.1767;-.5755,-.4822,-2.2222;-2.8194,-.9721,-1.4521;-.9476,-.8279,-3.519;.4415,-.1342,-2.0314;-3.1844,-1.3279,-2.7456;-3.5406,-1.0217,-.6344;-2.249,-1.2563,-3.7807;-.2181,-.7617,-4.329;-4.2035,-1.6631,-2.9503;-2.5375,-1.5344,-4.7971;.6258,-1.0286,2.597;.7892,-1.4575,3.5872;.284,-.1712,.7095;1.0075,.3428,.0624; SMD(DCE)-UwB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 42 7 8 9 10 11 12 13 14 13 15 16 18 40 42 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.293 1.413 1.4714 1.5107 1.2029 1.5373 1.4638 1.3435 1.5372 1.405 1.4017 1.3915 1.0927 1.3939 1.091 1.3971 1.0925 1.3945 1.0924 1.0925 1.5053 1.5246 1.5477 1.4004 1.3986 1.3939 1.0933 1.395 1.0924 1.3956 1.0926 1.3947 1.0926 1.0925 1.4024 1.4043 1.3928 1.0917 1.3903 1.0915 1.3949 1.092 1.397 1.0921 1.0925 1.0914 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 1 1 29 1 1 4 6 6 40 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 3 18 18 40 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 2 5 5 17 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 42 42 42 3 29 42 42 4 17 17 40 42 42 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 42 40 42 42 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 5 17 43 17 43 43 109.4114 121.3041 114.9585 123.705 123.7624 110.4399 125.7967 134.7785 131.7855 93.4183 120.2466 120.88 118.8718 120.4768 119.6028 119.9167 120.5715 119.6691 119.7577 120.1905 119.7468 120.0616 120.1245 119.722 120.1534 119.7648 120.0889 120.1462 112.9213 111.545 102.22 119.5138 120.759 86.2887 120.6837 120.2462 119.0082 120.5204 119.8542 119.6252 120.4838 119.8209 119.6952 120.1469 119.7198 120.1332 120.1951 119.7079 120.097 119.6434 120.1699 120.1866 121.1038 119.5605 119.3315 120.2602 120.3381 119.3881 120.2631 118.9395 120.7947 120.0114 119.8096 120.179 120.03 119.8579 120.1121 120.0971 119.9398 119.963 94.2243 134.2508 131.5067 114.7741 102.7702 115.0886 86.0567 116.3574 117.7905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3 3 2 2 1 1 42 42 1 1 1 29 29 29 1 1 1 4 4 4 40 40 42 42 6 6 42 42 6 6 6 40 40 40 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 42 42 3 3 18 18 42 42 3 3 3 18 18 18 40 40 40 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 42 42 17 17 17 17 17 17 6 6 6 6 40 40 40 40 42 42 42 42 42 42 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 5 17 43 5 17 43 18 40 42 18 40 42 7 8 7 8 17 41 17 41 2 17 43 2 17 43 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 19 20 5 41 5 41 5 41 2 5 43 2 5 43 2 5 43 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -179.2114 2.7877 -179.4137 0.2429 160.0992 -19.1605 -22.0795 158.6608 87.0288 -4.515 -133.8596 -90.918 177.5382 48.1937 128.3892 -93.7091 -2.8896 -51.9627 85.939 176.7585 16.3959 -163.1398 -161.6462 18.8182 -177.671 0.8484 0.8666 179.386 75.5025 177.7545 -63.0749 -103.1053 -0.8533 118.3173 -179.4646 1.2351 0.0803 -179.2201 179.5412 0.0253 -0.0007 -179.5167 -0.1464 -179.7561 179.1517 -0.4579 -0.0128 179.9931 179.5027 -0.4914 0.1318 -179.7215 179.7402 -0.1131 -0.0524 179.8008 179.9417 -0.2051 -82.626 94.4854 143.1438 -39.7448 38.6455 -144.2431 100.8184 -77.7654 -124.3793 57.0369 -0.861 -179.4448 4.0226 -110.5009 131.6779 -122.3208 123.1557 5.3345 115.2756 0.7522 -117.069 177.6845 -2.1285 0.5378 -179.2752 -177.6125 2.3177 -0.453 179.4772 -0.2424 179.8019 179.571 -0.3847 0.0729 -179.8694 -179.8574 0.2004 -0.1443 179.9051 179.8112 -0.1394 0.2287 -179.8207 -179.8293 0.1214 -179.5162 -0.8677 -0.2548 178.3937 -179.8971 -0.4893 0.8299 -179.7622 -0.4465 179.5058 -179.1078 0.8445 -0.7021 179.3043 179.9012 -0.0924 0.5801 -179.5408 -179.3721 0.507 -0.0056 -179.8847 179.988 0.1088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00132 0.00289 0.00433 0.00782 0.00874 0.00945 0.01313 0.01620 0.01635 0.01679 0.01813 0.01820 0.01832 0.01874 0.01901 0.01910 0.02155 0.02187 0.02317 0.02426 0.02485 0.02492 0.02592 0.02609 0.02639 0.02719 0.02775 0.02797 0.02806 0.02971 0.02987 0.03007 0.03012 0.03062 0.03069 0.03082 0.03651 0.03992 0.04431 0.04943 0.05306 0.07707 0.09138 0.10085 0.10747 0.10786 0.10803 0.11138 0.11386 0.11423 0.11675 0.11748 0.11887 0.12138 0.12154 0.12191 0.12459 0.12583 0.12640 0.14408 0.16061 0.17709 0.18172 0.18657 0.19001 0.19249 0.19269 0.19277 0.19542 0.19703 0.19830 0.19916 0.20006 0.20701 0.20723 0.21784 0.23113 0.23883 0.27418 0.29047 0.29316 0.29539 0.29816 0.32772 0.33654 0.34431 0.34807 0.35114 0.35701 0.36221 0.36355 0.36383 0.36412 0.36425 0.36474 0.36502 0.36513 0.36542 0.36611 0.36659 0.36666 0.36884 0.36930 0.37175 0.42623 0.43033 0.43086 0.43332 0.43554 0.43690 0.47351 0.48648 0.48746 0.49045 0.49151 0.49178 0.49228 0.52438 0.52619 0.52676 0.52782 0.60054 0.92555 Angle between quadratic step and forces= 68.60 degrees. 1 2 0.00066522 0.00000019 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.44340 2.67012 2.78046 2.85474 2.27312 2.90503 2.76614 2.53886 2.90498 2.65498 2.64876 2.62961 2.06489 2.63401 2.06169 2.64005 2.06446 2.63531 2.06431 2.06449 2.84466 2.88115 2.92474 2.64629 2.64300 2.63411 2.06596 2.63625 2.06434 2.63737 2.06473 2.63554 2.06472 2.06455 2.65020 2.65367 2.63194 2.06306 2.62728 2.06255 2.63592 2.06361 2.63994 2.06380 2.06452 2.06238 2.07560 1.90959 2.11716 2.00640 2.15906 2.16006 1.92754 2.19557 2.35233 2.30009 1.63046 2.09870 2.10975 2.07470 2.10272 2.08746 2.09294 2.10437 2.08862 2.09017 2.09772 2.08998 2.09547 2.09657 2.08954 2.09707 2.09029 2.09595 2.09695 1.97085 1.94683 1.78408 2.08591 2.10764 1.50602 2.10633 2.09869 2.07709 2.10348 2.09185 2.08785 2.10284 2.09127 2.08908 2.09696 2.08951 2.09672 2.09780 2.08930 2.09609 2.08817 2.09736 2.09765 2.11366 2.08672 2.08273 2.09894 2.10030 2.08371 2.09899 2.07589 2.10827 2.09459 2.09107 2.09752 2.09492 2.09192 2.09635 2.09609 2.09334 2.09375 1.64452 2.34312 2.29523 2.00319 1.79368 2.00868 1.50197 2.03082 2.05583 -3.12783 0.04865 -3.13136 0.00424 2.79426 -0.33441 -0.38536 2.76915 1.51894 -0.07880 -2.33629 -1.58682 3.09863 0.84114 2.24081 -1.63553 -0.05043 -0.90692 1.49992 3.08502 0.28616 -2.84733 -2.82126 0.32844 -3.10094 0.01481 0.01512 3.13088 1.31777 3.10240 -1.10086 -1.79953 -0.01489 2.06503 -3.13225 0.02156 0.00140 -3.12798 3.13359 0.00044 -0.00001 -3.13316 -0.00256 -3.13733 3.12679 -0.00799 -0.00022 3.14147 3.13291 -0.00858 0.00230 -3.13673 3.13706 -0.00197 -0.00091 3.13812 3.14057 -0.00358 -1.44210 1.64908 2.49833 -0.69368 0.67449 -2.51752 1.75961 -1.35726 -2.17083 0.99548 -0.01503 -3.13190 0.07021 -1.92860 2.29821 -2.13490 2.14947 0.09310 2.01194 0.01313 -2.04324 3.10118 -0.03715 0.00939 -3.12894 -3.09992 0.04045 -0.00791 3.13247 -0.00423 3.13814 3.13411 -0.00671 0.00127 -3.13931 -3.13910 0.00350 -0.00252 3.13994 3.13830 -0.00243 0.00399 -3.13846 -3.13861 0.00212 -3.13315 -0.01514 -0.00445 3.11356 -3.13980 -0.00854 0.01449 -3.13744 -0.00779 3.13297 -3.12602 0.01474 -0.01225 3.12945 3.13987 -0.00161 0.01012 -3.13358 -3.13063 0.00885 -0.00010 -3.13958 3.14138 0.00190 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00009 0.00008 0.00007 0.00014 0.00011 0.00018 -0.00018 -0.00018 -0.00013 -0.00022 -0.00022 -0.00018 -0.00023 -0.00016 -0.00018 -0.00024 -0.00017 -0.00019 -0.00055 -0.00054 -0.00049 -0.00048 0.00006 0.00006 0.00002 0.00001 -0.00006 -0.00006 -0.00015 -0.00002 -0.00002 -0.00010 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00074 0.00076 0.00077 0.00079 0.00069 0.00070 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00020 0.00012 0.00021 0.00023 0.00015 0.00025 0.00009 0.00001 0.00011 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00004 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00007 -0.00001 -0.00000 -0.00007 -0.00006 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00008 0.00001 0.00004 -0.00002 -0.00006 -0.00006 0.00011 0.00006 0.00009 0.00008 0.00007 0.00014 0.00011 0.00018 -0.00018 -0.00018 -0.00013 -0.00022 -0.00022 -0.00018 -0.00023 -0.00016 -0.00018 -0.00024 -0.00017 -0.00019 -0.00055 -0.00054 -0.00049 -0.00048 0.00006 0.00006 0.00002 0.00001 -0.00006 -0.00006 -0.00015 -0.00002 -0.00002 -0.00010 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00074 0.00076 0.00077 0.00079 0.00069 0.00070 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00020 0.00012 0.00021 0.00023 0.00015 0.00025 0.00009 0.00001 0.00011 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00004 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 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2.09736 2.09765 2.11367 2.08672 2.08272 2.09894 2.10030 2.08371 2.09899 2.07589 2.10826 2.09459 2.09107 2.09752 2.09492 2.09191 2.09635 2.09609 2.09335 2.09375 1.64452 2.34310 2.29525 2.00327 1.79369 2.00871 1.50195 2.03076 2.05577 -3.12772 0.04872 -3.13127 0.00432 2.79432 -0.33428 -0.38525 2.76933 1.51876 -0.07898 -2.33642 -1.58704 3.09841 0.84096 2.24058 -1.63570 -0.05061 -0.90716 1.49974 3.08483 0.28562 -2.84787 -2.82175 0.32796 -3.10088 0.01487 0.01514 3.13089 1.31771 3.10234 -1.10101 -1.79954 -0.01491 2.06492 -3.13226 0.02154 0.00138 -3.12800 3.13359 0.00044 0.00000 -3.13315 -0.00254 -3.13733 3.12681 -0.00798 -0.00023 3.14146 3.13292 -0.00857 0.00230 -3.13675 3.13706 -0.00198 -0.00091 3.13813 3.14058 -0.00357 -1.44135 1.64984 2.49910 -0.69289 0.67518 -2.51681 1.75958 -1.35730 -2.17085 0.99546 -0.01504 -3.13192 0.07040 -1.92849 2.29843 -2.13467 2.14963 0.09335 2.01203 0.01314 -2.04313 3.10116 -0.03718 0.00935 -3.12899 -3.09991 0.04048 -0.00788 3.13251 -0.00422 3.13815 3.13413 -0.00669 0.00127 -3.13932 -3.13912 0.00348 -0.00250 3.13995 3.13831 -0.00242 0.00397 -3.13848 -3.13862 0.00211 -3.13309 -0.01508 -0.00446 3.11355 -3.13986 -0.00859 0.01449 -3.13743 -0.00779 3.13296 -3.12602 0.01473 -0.01225 3.12946 3.13986 -0.00162 0.01013 -3.13359 -3.13062 0.00885 -0.00011 -3.13957 3.14137 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003520 0.000665 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.192721e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 42 7 8 9 10 11 12 13 14 13 15 16 18 40 42 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.293 1.413 1.4714 1.5107 1.2029 1.5373 1.4638 1.3435 1.5372 1.405 1.4017 1.3915 1.0927 1.3939 1.091 1.3971 1.0925 1.3945 1.0924 1.0925 1.5053 1.5246 1.5477 1.4004 1.3986 1.3939 1.0933 1.395 1.0924 1.3956 1.0926 1.3947 1.0926 1.0925 1.4024 1.4043 1.3928 1.0917 1.3903 1.0915 1.3949 1.092 1.397 1.0921 1.0925 1.0914 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 1 1 29 1 1 4 6 6 40 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 3 18 18 40 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 2 5 5 17 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 42 42 42 3 29 42 42 4 17 17 40 42 42 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 42 40 42 42 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 5 17 43 17 43 43 109.4114 121.3041 114.9585 123.705 123.7624 110.4399 125.7967 134.7785 131.7855 93.4183 120.2466 120.88 118.8718 120.4768 119.6028 119.9167 120.5715 119.6691 119.7577 120.1905 119.7468 120.0616 120.1245 119.722 120.1534 119.7648 120.0889 120.1462 112.9213 111.545 102.22 119.5138 120.759 86.2887 120.6837 120.2462 119.0082 120.5204 119.8542 119.6252 120.4838 119.8209 119.6952 120.1469 119.7198 120.1332 120.1951 119.7079 120.097 119.6434 120.1699 120.1866 121.1038 119.5605 119.3315 120.2602 120.3381 119.3881 120.2631 118.9395 120.7947 120.0114 119.8096 120.179 120.03 119.8579 120.1121 120.0971 119.9398 119.963 94.2243 134.2508 131.5067 114.7741 102.7702 115.0886 86.0567 116.3574 117.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 3 2 2 1 1 42 42 1 1 1 29 29 29 1 1 1 4 4 4 40 40 42 42 6 6 42 42 6 6 6 40 40 40 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 42 42 3 3 18 18 42 42 3 3 3 18 18 18 40 40 40 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 42 42 17 17 17 17 17 17 6 6 6 6 40 40 40 40 42 42 42 42 42 42 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 5 17 43 5 17 43 18 40 42 18 40 42 7 8 7 8 17 41 17 41 2 17 43 2 17 43 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 19 20 5 41 5 41 5 41 2 5 43 2 5 43 2 5 43 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -179.2114 2.7877 -179.4137 0.2429 160.0992 -19.1605 -22.0795 158.6608 87.0288 -4.515 -133.8596 -90.918 177.5382 48.1937 128.3892 -93.7091 -2.8896 -51.9627 85.939 176.7585 16.3959 -163.1398 -161.6462 18.8182 -177.671 0.8484 0.8666 179.386 75.5025 177.7545 -63.0749 -103.1053 -0.8533 118.3173 -179.4646 1.2351 0.0803 -179.2201 179.5412 0.0253 -0.0007 -179.5167 -0.1464 -179.7561 179.1517 -0.4579 -0.0128 179.9931 179.5027 -0.4914 0.1318 -179.7215 179.7402 -0.1131 -0.0524 179.8008 179.9417 -0.2051 -82.626 94.4854 143.1438 -39.7448 38.6455 -144.2431 100.8184 -77.7654 -124.3793 57.0369 -0.861 -179.4448 4.0226 -110.5009 131.6779 -122.3208 123.1557 5.3345 115.2756 0.7522 -117.069 177.6845 -2.1285 0.5378 -179.2752 -177.6125 2.3177 -0.453 179.4772 -0.2424 179.8019 179.571 -0.3847 0.0729 -179.8694 -179.8574 0.2004 -0.1443 179.9051 179.8112 -0.1394 0.2287 -179.8207 -179.8293 0.1214 -179.5162 -0.8677 -0.2548 178.3937 -179.8971 -0.4893 0.8299 -179.7622 -0.4465 179.5058 -179.1078 0.8445 -0.7021 179.3043 179.9012 -0.0924 0.5801 -179.5408 -179.3721 0.507 -0.0056 -179.8847 179.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 43 43 43 1.00e+00 60 F 0.000000 1.292992 0.000000 1.412969 2.209680 0.000000 2.309235 3.351450 1.202886 0.000000 3.231874 2.567388 3.057266 4.060889 0.000000 4.312730 3.495463 4.392680 5.375178 1.463777 0.000000 5.190495 4.603146 5.144662 5.937973 2.487649 1.404955 0.000000 4.929049 3.850392 5.279551 6.376093 2.492660 1.401662 2.416669 0.000000 6.380460 5.705297 6.473887 7.282293 3.765837 2.427635 1.391532 2.787663 0.000000 5.174385 4.840922 4.907301 5.513025 2.700540 2.164392 1.092693 3.407887 2.155696 0.000000 6.171371 5.119486 6.583415 7.645305 3.771473 2.427935 2.789145 1.393859 2.414728 3.881782 0.000000 4.709375 3.489416 5.165058 6.334231 2.710557 2.160747 3.407299 1.091000 3.878633 4.311591 2.154686 0.000000 6.806743 5.924780 7.099709 8.043160 4.270400 2.806659 2.417302 2.416345 1.397054 3.406880 1.394548 3.403132 0.000000 7.164923 6.610722 7.183953 7.878459 4.639914 3.415389 2.153691 3.880116 1.092463 2.478559 3.405932 4.971092 2.162014 0.000000 6.830110 5.690200 7.358610 8.469351 4.646461 3.414670 3.881524 2.155451 3.406881 4.974157 1.092386 2.476970 2.160675 4.311137 0.000000 7.833926 6.946928 8.170977 9.103516 5.362876 3.899134 3.406995 3.407049 2.162318 4.307904 2.160674 4.305178 1.092479 2.492008 2.491926 0.000000 2.424216 2.389795 1.537278 2.444046 2.105064 3.568338 4.449692 4.448516 5.800821 4.315845 5.802261 4.316633 6.374873 6.579883 6.580240 7.467303 0.000000 3.578252 3.593363 2.536093 3.033129 3.329800 4.747305 5.633086 5.524425 6.968029 5.467402 6.883137 5.264854 7.513006 7.735604 7.595980 8.597126 1.505328 0.000000 4.021298 3.900100 3.310915 3.859194 4.206094 5.554718 6.629539 6.052458 7.900225 6.623124 7.425608 5.549470 8.251192 8.760000 7.981568 9.318900 2.525552 1.400354 0.000000 4.674976 4.841264 3.408824 3.508507 4.122518 5.460889 6.094070 6.402049 7.432267 5.730170 7.689241 6.297572 8.142956 8.065050 8.481183 9.207639 2.518562 1.398613 2.411773 0.000000 5.336308 5.280973 4.540363 4.864969 5.478951 6.796602 7.827419 7.274264 9.087115 7.778135 8.618316 6.749193 9.442733 9.920898 9.140282 10.496062 3.807629 2.426227 1.393912 2.786595 0.000000 3.656701 3.358991 3.342788 4.087704 4.176395 5.439193 6.647753 5.734519 7.855444 6.784240 7.102411 5.085627 8.056226 8.787620 7.554810 9.105829 2.735074 2.163422 1.093257 3.404941 2.155181 0.000000 5.844917 6.010230 4.612208 4.591215 5.416152 6.721456 7.380691 7.569079 8.684786 7.034512 8.848041 7.378036 9.349857 9.314372 9.581271 10.399014 3.803438 2.425254 2.785499 1.395044 2.412122 3.878716 0.000000 4.852140 5.098182 3.515649 3.479449 4.023609 5.265293 5.656870 6.375602 6.990250 5.128174 7.585695 6.456521 7.855359 7.503509 8.470486 8.899624 2.723417 2.160795 3.404213 1.092403 3.878978 4.310882 2.156242 0.000000 6.126319 6.196987 5.081275 5.177762 5.990749 7.308222 8.160201 7.956219 9.441718 7.960242 9.268904 7.577946 9.944887 10.173567 9.882172 10.994888 4.310662 2.805995 2.417606 2.418332 1.395637 3.405587 1.394668 3.405660 0.000000 5.937111 5.814544 5.323204 5.685227 6.270435 7.536377 8.655280 7.859170 9.872665 8.691219 9.185952 7.213609 10.114026 10.755807 9.605067 11.148115 4.679848 3.413243 2.155660 3.879189 1.092609 2.476015 3.404509 4.971577 2.161625 0.000000 6.738971 6.965949 5.432661 5.262981 6.172261 7.415034 7.923081 8.341854 9.202941 7.473704 9.568275 8.240797 9.958685 9.738670 10.344558 10.984424 4.673888 3.412090 3.878089 2.156543 3.404415 4.971307 1.092602 2.477678 2.160361 4.310136 0.000000 7.171487 7.251887 6.134953 6.159673 7.056531 8.347014 9.186985 8.961150 10.449125 8.980103 10.254096 8.557448 10.938890 11.168405 10.837047 11.975027 5.403136 3.898505 3.408332 3.409164 2.161937 4.307159 2.161242 4.307523 1.092514 2.493203 2.491907 0.000000 2.411157 1.471358 3.618416 4.687660 3.511393 3.958744 5.093958 3.844631 5.930075 5.558429 4.900863 3.330813 5.850958 6.881773 5.240894 6.760477 3.820115 4.951895 5.040980 6.250339 6.375657 4.284201 7.369876 6.539498 7.427507 6.739986 8.357585 8.447574 0.000000 3.657952 2.502726 4.689426 5.832832 3.935254 4.127768 5.392722 3.556378 6.049411 6.064215 4.492790 2.747105 5.672375 7.084973 4.572231 6.505299 4.513662 5.454412 5.333700 6.790563 6.579682 4.470106 7.808371 7.179771 7.721211 6.807619 8.828042 8.689041 1.402427 0.000000 2.864570 2.485056 4.252892 5.120104 4.564343 4.879867 5.796710 4.804393 6.519583 6.195522 5.656810 4.449222 6.460016 7.369402 5.964682 7.276134 4.840183 6.044578 6.184836 7.290463 7.506703 5.438781 8.441522 7.498054 8.540106 7.857968 9.401642 9.558895 1.404260 2.422435 0.000000 4.817452 3.777562 5.973411 7.076074 5.192367 5.136747 6.298530 4.325987 6.722398 7.063943 4.924891 3.553445 6.123867 7.731909 4.735190 6.787899 5.896522 6.836780 6.641418 8.180224 7.834918 5.716036 9.176711 8.569421 9.028301 7.959793 10.205262 9.964954 2.423878 1.392762 2.792260 0.000000 3.982945 2.732518 4.743054 5.928053 3.649715 3.897051 5.263007 3.258122 5.957288 5.963709 4.293412 2.265629 5.557772 7.033053 4.359782 6.423325 4.230972 4.977402 4.768822 6.291873 5.944154 3.934804 7.224584 6.751536 7.079101 6.150911 8.244033 8.014245 2.169180 1.091723 3.416355 2.150336 0.000000 4.246334 3.763936 5.636125 6.500794 5.677336 5.749593 6.637754 5.389588 7.137355 7.167647 5.995139 4.979705 6.848482 7.982031 6.080212 7.518122 6.147205 7.314674 7.342677 8.597541 8.628935 6.502740 9.719816 8.834536 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6.601297 5.148290 6.693847 2.277489 2.849834 2.902872 4.101860 4.161849 2.434488 5.072462 4.574797 5.100330 4.659386 6.061018 6.101613 2.943561 2.899270 4.320661 4.244935 2.220755 5.314914 4.799234 5.285009 4.691073 6.344604 6.301209 2.906956 3.963899 1.098361 0.000000 0.2800857 0.1530874 0.1192586 1 -1053.65650138 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 3.55D+02 4.49D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 3.12D+01 4.52D-01. 129 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 7.26D-01 7.36D-02. 129 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 8.81D-03 6.60D-03. 129 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 7.88D-05 4.14D-04. 129 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 4.76D-07 3.66D-05. 122 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 2.97D-09 2.40D-06. 59 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 1.42D-11 1.54D-07. 7 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 7.50D-14 2.88D-08. 3 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 1.68D-15 8.33D-09. 2 vectors produced by pass 10 Test12= 6.35D-14 1.00D-09 XBig12= 1.22D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 967 with 132 vectors. Isotropic polarizability for W= 0.000000 352.91 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0187 25.7040 31.7342 36.7374 56.6386 84.0619 89.6241 109.2351 123.5882 166.4381 192.7015 216.1072 228.0666 247.2454 265.9763 298.7488 366.1452 401.1712 413.8750 418.7320 421.8409 430.4824 465.2990 484.6899 500.4848 517.1884 586.4986 610.6011 631.0129 632.8730 634.0491 676.8303 681.2496 692.9969 719.0571 727.3010 729.4020 732.7418 762.4669 777.5177 792.4479 813.3874 826.3494 876.7119 878.8734 880.4024 888.1575 908.0424 923.0338 956.3034 968.9708 984.8217 992.8937 1009.3967 1018.2934 1020.2547 1021.0882 1021.5715 1026.1349 1035.3220 1044.1003 1046.7409 1050.5185 1055.1407 1059.6960 1062.0688 1065.7647 1084.5382 1105.0385 1111.5993 1120.0663 1135.1463 1164.0576 1166.9813 1167.3067 1168.9079 1188.4279 1193.7340 1196.2283 1218.4670 1221.7031 1245.9955 1304.2150 1328.1425 1335.2258 1341.5899 1356.0634 1368.6421 1369.1378 1376.7899 1389.0104 1487.6882 1487.8587 1488.8212 1539.9752 1543.2810 1546.1419 1648.9538 1663.7123 1671.3641 1680.5868 1691.4618 1692.0577 1695.7675 1736.5969 1882.1520 3143.3514 3200.3244 3204.6092 3205.9711 3209.9120 3211.1243 3214.1596 3219.0022 3219.2808 3221.0677 3226.0335 3227.8737 3228.4937 3234.0643 3236.6829 3240.0320 3246.8870 5.0748 3.7841 5.6116 4.1496 4.8063 6.5382 4.4154 5.7457 6.0911 5.2141 5.4600 5.8547 5.1476 5.6045 6.2595 4.3333 5.9004 4.7513 4.4796 2.8441 2.9331 2.9329 4.9077 4.3088 4.2411 3.5160 3.2654 4.7190 6.3699 6.3560 6.2906 6.1647 6.1779 5.8127 1.9624 1.5817 2.2779 1.7630 3.9548 3.0139 1.9929 2.9081 2.7452 2.0024 1.3355 1.3509 1.2624 4.7097 2.7970 1.4891 1.4953 2.6157 1.8980 3.1852 5.1950 3.4468 4.0837 1.4501 1.5285 1.4503 1.3506 1.3519 2.7531 1.3999 1.8887 1.9440 1.8910 2.0269 1.8417 1.5145 2.2012 1.8938 1.7215 1.0821 1.1302 1.0937 1.1141 1.1069 1.1181 2.0739 5.0618 2.5172 3.2405 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